IMR-MIP: DANSEDistributed Data Analysis for Neutron Scattering Experiments - CNST

Brent Fultz, California Institute of Technology, DMR 0520547

The diffraction sub-group of the DANSE project, led by S.J.L. Billinge, recently released a new software tool for nanostructure characterization using x-ray and neutron diffraction. The diffraction data are Fourier transformed to obtain the atomic pair distribution function (PDF) and analyzed by fitting nanostructure models to the data. An example of the tool, PDFgui, is shown in the accompanying flash movie. It is being used to study the evolution of local structural

parameters through a structural phase transition. This program will be implemented at the POWGEN3 and NOMAD diffractometers at SNS with macros to allow real-time parametric refinements, allowing researchers to make scientific discoveries during data collection, and not a-posteriori after the beamtime is over. The beta version of PDFgui is now in public release, available for Windows, Linux and Mac OSX platforms, and in the first month has been downloaded 220 times. See: http://www.diffpy.org

Screen-shot of PDFgui during a refinement of multiple data-sets.

Broader Impact:

The concepts of diffraction and scattering developed under this program are impor-tant in setting the direction and style of the popular textbook Transmission Electron Microscopy and Diffractometry of Materials, B. Fultz and J. M. Howe, Springer-Verlag, now being printed in its third edition.

An advanced text, Experi-mental Inelastic Neutron Scattering, B. Fultz, et al., is being completed as a follow-on the the previous book. This text is being distributed for free from various sources, including the SNS.

IMR-MIP: DANSEDistributed Data Analysis for Neutron Scattering Experiments - CNST

Brent Fultz, California Institute of Technology, DMR 0520547